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All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: B3LYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 2A'
1 2 yes C1 2A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-154.429692
Energy at 298.15K 
HF Energy-154.429692
Nuclear repulsion energy74.643517
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3798 3671 12.47      
2 A' 3144 3039 9.52      
3 A' 2979 2880 62.01      
4 A' 1523 1472 0.27      
5 A' 1476 1427 3.96      
6 A' 1430 1382 6.91      
7 A' 1229 1188 48.42      
8 A' 1036 1002 55.72      
9 A' 966 934 69.46      
10 A' 622 601 15.99      
11 A' 381 368 27.38      
12 A" 3247 3138 11.14      
13 A" 3009 2908 50.56      
14 A" 1283 1241 0.29      
15 A" 1168 1129 0.66      
16 A" 812 785 0.15      
17 A" 214 207 110.99      
18 A" 163i 157i 2.58      

Unscaled Zero Point Vibrational Energy (zpe) 14076.4 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 13606.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVTZ
ABC
1.27026 0.32581 0.28874

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 -0.379 0.000
C2 0.000 0.535 0.000
C3 1.262 -0.244 0.000
H4 -1.924 0.144 0.000
H5 -0.044 1.178 0.886
H6 -0.044 1.178 -0.886
H7 1.683 -0.606 -0.927
H8 1.683 -0.606 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44222.38120.96282.08762.08762.95692.9569
C21.44221.48281.96371.09581.09582.23462.2346
C32.38121.48283.20952.12392.12391.08041.0804
H40.96281.96373.20952.32202.32203.79923.7992
H52.08761.09582.12392.32201.77263.07432.4832
H62.08761.09582.12392.32201.77262.48323.0743
H72.95692.23461.08043.79923.07432.48321.8530
H82.95692.23461.08043.79922.48323.07431.8530

picture of 2-hydroxy ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 108.992 O1 C2 H5 109.932
O1 C2 H6 109.932 C2 O1 H4 107.807
C2 C3 H7 120.533 C2 C3 H8 120.533
C3 C2 H5 110.006 C3 C2 H6 110.006
H5 C2 H6 107.965 H7 C3 H8 118.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.347      
2 C 0.058      
3 C -0.253      
4 H 0.195      
5 H 0.054      
6 H 0.054      
7 H 0.119      
8 H 0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.139 1.481 0.000 1.487
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.031 -2.682 0.000
y -2.682 -20.314 0.000
z 0.000 0.000 -18.997
Traceless
 xyz
x 2.624 -2.682 0.000
y -2.682 -2.300 0.000
z 0.000 0.000 -0.324
Polar
3z2-r2-0.648
x2-y23.282
xy-2.682
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.123 -0.396 0.000
y -0.396 3.949 0.000
z 0.000 0.000 3.930


<r2> (average value of r2) Å2
<r2> 50.652
(<r2>)1/2 7.117

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-154.431565
Energy at 298.15K-154.436151
HF Energy-154.431565
Nuclear repulsion energy75.047387
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3831 3703 25.81      
2 A 3265 3156 5.37      
3 A 3156 3050 5.32      
4 A 2933 2835 59.78      
5 A 2878 2782 62.06      
6 A 1493 1443 6.72      
7 A 1461 1412 5.52      
8 A 1423 1375 0.89      
9 A 1270 1227 58.52      
10 A 1217 1177 6.57      
11 A 1109 1072 48.56      
12 A 1060 1025 29.58      
13 A 957 925 9.43      
14 A 868 839 20.31      
15 A 459 443 32.34      
16 A 413 399 27.75      
17 A 266 257 86.78      
18 A 110 106 23.11      

Unscaled Zero Point Vibrational Energy (zpe) 14083.6 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 13613.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/cc-pVTZ
ABC
1.35080 0.33449 0.28341

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.112 -0.377 -0.057
C2 -0.006 0.520 0.034
C3 1.250 -0.254 -0.015
H4 -1.917 0.121 0.107
H5 -0.061 1.096 0.975
H6 -0.026 1.259 -0.780
H7 2.187 0.240 -0.222
H8 1.246 -1.296 0.268

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42592.36510.96112.08252.09163.35982.5515
C21.42591.47631.95351.10451.09982.22582.2178
C32.36511.47633.19172.12672.12231.07951.0793
H40.96111.95353.19172.26892.37854.11923.4699
H52.08251.10452.12672.26891.76242.68672.8157
H62.09161.09982.12232.37851.76242.49983.0405
H73.35982.22581.07954.11922.68672.49981.8667
H82.55152.21781.07933.46992.81573.04051.8667

picture of 2-hydroxy ethyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 109.146 O1 C2 H5 110.118
O1 C2 H6 111.152 C2 O1 H4 108.271
C2 C3 H7 120.320 C2 C3 H8 119.607
C3 C2 H5 110.148 C3 C2 H6 110.080
H5 C2 H6 106.168 H7 C3 H8 119.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.341      
2 C 0.077      
3 C -0.280      
4 H 0.195      
5 H 0.053      
6 H 0.055      
7 H 0.115      
8 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.297 1.637 0.372 1.705
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.406 -1.741 -0.576
y -1.741 -19.390 -0.344
z -0.576 -0.344 -20.490
Traceless
 xyz
x 3.533 -1.741 -0.576
y -1.741 -0.942 -0.344
z -0.576 -0.344 -2.591
Polar
3z2-r2-5.182
x2-y22.984
xy-1.741
xz-0.576
yz-0.344


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.106 -0.255 -0.119
y -0.255 4.375 -0.045
z -0.119 -0.045 3.500


<r2> (average value of r2) Å2
<r2> 50.424
(<r2>)1/2 7.101